polymlp-00281 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2652.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred477.png

Equation of state

../../../../_images/polymlp_eos477.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep477.png

Phonon density of states

../../../../_images/polymlp_phonon_dos477.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.74776

-3.74864

icsd-168172-[I(Immm)]

-3.74775

-3.74864

icsd-31829-[Graphite(3R)]

-3.74775

-3.74858

icsd-52914-[ccp-Cu]

-3.74775

-3.74802

icsd-57192-[Cs(tP8)]

-3.74775

-3.74865

icsd-236858-[O8]

-3.74775

-3.74829

icsd-248500-[O2(mS4)]

-3.74775

-3.74773

icsd-157920-[IrV]

-3.74774

-3.74854

icsd-97742-[Sb2Te3]

-3.74774

-3.74732

icsd-189786-[Si(oS16)]

-3.74774

-3.74857

icsd-104296-[Hg(LT)]

-3.7477

-3.74242

icsd-108682-[Pr(hP6)]

-3.74751

-3.74225

icsd-182760-[C(C2/m)]

-3.73368

-3.73342

icsd-52916-[La]

-3.73326

-3.73359

icsd-161381-[K(HP)]

-3.73326

-3.73359

icsd-31170-[C(P63mc)]

-3.73321

-3.73353

icsd-652633-[Sm]

-3.72821

-3.72858

icsd-652876-[hcp-Mg]

-3.71568

-3.71583

icsd-31692-[Pu(mP16)]

-3.71567

-3.71612

icsd-653381-[U]

-3.71566

-3.71581

icsd-189460-[MnP]

-3.71561

-3.7158

icsd-246446-[Bi(III)]

-3.70738

-3.70728

icsd-52412-[Sc]

-3.70737

-3.70747

icsd-43216-[Sn(tI2)]

-3.70737

-3.70714

icsd-105489-[FeB]

-3.70736

-3.70144

icsd-648333-[Pa]

-3.7073

-3.70705

icsd-653719-[Bi]

-3.70726

-3.70734

icsd-76156-[bcc-W]

-3.70412

-3.70482

icsd-656457-[Po(hR1)]

-3.70412

-3.70503

icsd-644520-[N2(epsilon)]

-3.70412

-3.70419

icsd-15535-[O2(hR2)]

-3.70412

-3.70499

icsd-194468-[I2]

-3.70411

-3.70445

icsd-109012-[Li(cI16)]

-3.70408

-3.69801

icsd-248474-[Pu(oF8)]

-3.67916

-3.67926

icsd-30606-[Se(beta)]

-3.67686

-3.67665

icsd-76041-[U(beta)]

-3.65305

-3.65314

icsd-76166-[U(beta)-CrFe]

-3.65273

-3.65251

icsd-280872-[Ta(tP30)]

-3.65265

-3.6524

icsd-43058-[Mn(alpha)-Mn(cI58)]

-3.65185

-3.6521

icsd-642937-[Mn(cP20)]

-3.65005

-3.64857

icsd-52501-[Te(mP4)]

-3.64796

-3.64798

icsd-56897-[SmNiSb]

-3.6428

-3.64243

icsd-187431-[CaHg2]

-3.64278

-3.64237

icsd-108326-[Cr3Si]

-3.62693

-3.62642

icsd-653797-[Pu(mS34)]

-3.61975

-3.61943

icsd-26482-[N2(cP8)]

-3.60212

-3.60143

icsd-27249-[CO]

-3.60211

-3.60143

icsd-165725-[Co(tP28)]

-3.59861

-3.59819

icsd-2091-[Se3S5]

-3.57836

-3.57849

icsd-26463-[S12]

-3.55494

-3.55621

icsd-37090-[S6]

-3.55488

-3.55494

icsd-109028-[Bi(I4/mcm)]

-3.53092

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.49836

-3.49754

icsd-162242-[Ca(III)]

-3.49671

-3.49574

icsd-109035-[Ca.15Sn.85]

-3.49671

-3.4963

icsd-56503-[GaSb]

-3.49671

-3.49736

icsd-609832-[P(black)]

-3.49337

-3.49312

icsd-193439-[Graphite(2H)]

-3.49316

-3.49275

icsd-28540-[H2]

-3.49316

-3.4929

icsd-42679-[Sb(mP4)]

-3.47764

-3.47704

icsd-109018-[Cs(HP)]

-3.47233

-3.46652

icsd-189436-[B(tP50)]

-3.45048

-3.45023

icsd-162256-[Ga]

-3.42902

-3.42916

icsd-165132-[B28]

-3.42357

-3.42388

icsd-236662-[Sn]

-3.40652

-3.4063

icsd-43251-[S8(Fddd)]

-3.38778

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37722

-3.37715

icsd-182732-[BN(P1)]

-3.37722

-3.37715

icsd-24892-[N2]

-3.37721

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30689

-3.30709

icsd-653045-[Se(gamma)]

-3.24328

-3.24303

icsd-616526-[As]

-3.24328

-3.24303

icsd-43211-[Po(alpha)]

-3.24327

-3.24184

icsd-109027-[Sr(HP)]

-3.24327

-3.24184

icsd-181082-[C(P1)]

-3.24327

-3.24184

icsd-62747-[B(hR12)]

-3.21324

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13556

-3.13592

icsd-173517-[Ge(HP)]

-3.11824

-3.11718

icsd-185973-[C3N2]

-2.99648

-2.99718

icsd-88820-[Si(HP)]

-2.87541

-2.87551

icsd-245956-[Ge]

-2.87541

-2.87558

icsd-30101-[Wurtzite-ZnS(2H)]

-2.64103

-2.64158

icsd-181908-[Si(I4/mmm)]

-2.63956

-2.63949

icsd-167204-[Ge(hP8)]

-2.62579

-2.62831

icsd-41979-[Diamond-C(cF8)]

-2.61391

-2.61385

icsd-245950-[Ge(cF136)]

-2.56622

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8245

3.2767

3.2767

2.871

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.2513

5.0017

5.0017

2.6882

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8245

3.2767

3.2767

2.871

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.2238

2.7759

2.7759

20.7123

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3787

2.7819

2.7819

9.1579

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

194.6879

5.7958

5.7958

5.7958

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7722

2.6096

2.6096

2.6096

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.1989

3.9408

3.9408

3.9408

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7877

3.1342

3.1342

3.1342

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7651

2.7672

2.7672

4.6391

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

148.4

183.3

161.3

0.0

0.0

0.0

183.3

148.4

161.3

0.0

0.0

0.0

161.3

161.3

197.8

0.0

0.0

0.0

0.0

0.0

0.0

67.9

0.0

0.0

0.0

0.0

0.0

0.0

67.9

0.0

0.0

0.0

0.0

0.0

0.0

105.1
Elastic constants [Sn]

1

2

3

4

5

6

302.9

48.0

72.8

0.0

0.0

0.0

48.0

302.9

72.8

0.0

0.0

0.0

72.8

72.8

282.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

269.9

61.8

161.3

0.0

0.0

0.0

61.8

269.9

161.3

0.0

0.0

0.0

161.3

161.3

197.8

0.0

0.0

0.0

0.0

0.0

0.0

68.3

0.0

0.0

0.0

0.0

0.0

0.0

68.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

237.3

129.9

120.2

6.7

0.0

0.0

129.9

237.3

120.2

0.0

0.0

0.0

120.2

120.2

247.7

0.0

0.0

0.0

6.7

0.0

0.0

31.6

0.0

0.0

0.0

0.0

0.0

0.0

31.6

6.8

0.0

0.0

0.0

0.0

6.8

53.8
Elastic constants [La]

1

2

3

4

5

6

232.5

130.1

120.3

0.0

0.0

0.0

130.1

232.5

120.3

0.0

0.0

0.0

120.3

120.3

249.0

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

32.4

0.0

0.0

0.0

0.0

0.0

0.0

51.3
Elastic constants [diamond]

1

2

3

4

5

6

54.9

81.8

81.8

0.0

0.0

0.0

81.8

54.9

81.8

0.0

0.0

0.0

81.8

81.8

54.9

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

44.5

0.0

0.0

0.0

0.0

0.0

0.0

44.5
Elastic constants [sc]

1

2

3

4

5

6

308.3

32.2

32.2

0.0

0.0

0.0

32.2

308.3

32.2

0.0

0.0

0.0

32.2

32.2

308.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

191.0

157.2

157.2

0.0

0.0

0.0

157.2

191.0

157.2

0.0

0.0

0.0

157.2

157.2

191.0

0.0

0.0

0.0

0.0

0.0

0.0

62.0

0.0

0.0

0.0

0.0

0.0

0.0

62.0

0.0

0.0

0.0

0.0

0.0

0.0

62.0
Elastic constants [bcc]

1

2

3

4

5

6

155.5

172.8

172.8

0.0

0.0

0.0

172.8

155.5

172.8

0.0

0.0

0.0

172.8

172.8

155.5

0.0

0.0

0.0

0.0

0.0

0.0

96.0

0.0

0.0

0.0

0.0

0.0

0.0

96.0

0.0

0.0

0.0

0.0

0.0

0.0

96.0
Elastic constants [hcp]

1

2

3

4

5

6

242.4

127.8

115.4

0.0

0.0

0.0

127.8

242.4

115.4

0.0

0.0

0.0

115.4

115.4

247.2

0.0

0.0

0.0

0.0

0.0

0.0

27.6

0.0

0.0

0.0

0.0

0.0

0.0

27.7

0.0

0.0

0.0

0.0

0.0

0.0

57.2