polymlp-00069 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2647.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred472.png

Equation of state

../../../../_images/polymlp_eos472.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep472.png

Phonon density of states

../../../../_images/polymlp_phonon_dos472.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.74772

-3.74802

icsd-31829-[Graphite(3R)]

-3.74772

-3.74858

icsd-639810-[In]

-3.74772

-3.74864

icsd-57192-[Cs(tP8)]

-3.74772

-3.74865

icsd-168172-[I(Immm)]

-3.74772

-3.74864

icsd-157920-[IrV]

-3.74771

-3.74854

icsd-236858-[O8]

-3.74771

-3.74829

icsd-248500-[O2(mS4)]

-3.74771

-3.74773

icsd-189786-[Si(oS16)]

-3.74771

-3.74857

icsd-97742-[Sb2Te3]

-3.7477

-3.74732

icsd-104296-[Hg(LT)]

-3.74769

-3.74242

icsd-108682-[Pr(hP6)]

-3.74749

-3.74225

icsd-52916-[La]

-3.73291

-3.73359

icsd-161381-[K(HP)]

-3.73291

-3.73359

icsd-31170-[C(P63mc)]

-3.73285

-3.73353

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

-3.73203

-3.73342

icsd-652633-[Sm]

-3.72685

-3.72858

icsd-652876-[hcp-Mg]

-3.71547

-3.71583

icsd-653381-[U]

-3.71546

-3.71581

icsd-31692-[Pu(mP16)]

-3.71546

-3.71612

icsd-189460-[MnP]

-3.71542

-3.7158

icsd-246446-[Bi(III)]

-3.70738

-3.70728

icsd-52412-[Sc]

-3.70736

-3.70747

icsd-43216-[Sn(tI2)]

-3.70736

-3.70714

icsd-105489-[FeB]

-3.70735

-3.70144

icsd-648333-[Pa]

-3.70727

-3.70705

icsd-653719-[Bi]

-3.70722

-3.70734

icsd-76156-[bcc-W]

-3.70384

-3.70482

icsd-656457-[Po(hR1)]

-3.70384

-3.70503

icsd-15535-[O2(hR2)]

-3.70383

-3.70499

icsd-644520-[N2(epsilon)]

-3.70383

-3.70419

icsd-194468-[I2]

-3.70383

-3.70445

icsd-109012-[Li(cI16)]

-3.70377

-3.69801

icsd-248474-[Pu(oF8)]

-3.67868

-3.67926

icsd-30606-[Se(beta)]

-3.67508

-3.67665

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

-3.65287

-3.65251

icsd-280872-[Ta(tP30)]

-3.65282

-3.6524

icsd-76041-[U(beta)]

-3.65272

-3.65314

icsd-642937-[Mn(cP20)]

-3.65171

-3.64857

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

-3.6515

-3.6521

icsd-52501-[Te(mP4)]

-3.6473

-3.64798

icsd-56897-[SmNiSb]

-3.6427

-3.64243

icsd-187431-[CaHg2]

-3.64269

-3.64237

icsd-108326-[Cr3Si]

-3.6271

-3.62642

icsd-653797-[Pu(mS34)]

-3.61794

-3.61943

icsd-26482-[N2(cP8)]

-3.60258

-3.60143

icsd-27249-[CO]

-3.60257

-3.60143

icsd-165725-[Co(tP28)]

-3.59808

-3.59819

icsd-2091-[Se3S5]

-3.57744

-3.57849

icsd-37090-[S6]

-3.55644

-3.55494

icsd-26463-[S12]

-3.55246

-3.55621

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

-3.53049

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.49903

-3.49754

icsd-56503-[GaSb]

-3.49691

-3.49736

icsd-162242-[Ca(III)]

-3.49691

-3.49574

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

-3.49691

-3.4963

icsd-28540-[H2]

-3.49326

-3.4929

icsd-193439-[Graphite(2H)]

-3.49325

-3.49275

icsd-609832-[P(black)]

-3.4932

-3.49312

icsd-42679-[Sb(mP4)]

-3.47778

-3.47704

icsd-109018-[Cs(HP)]

-3.47209

-3.46652

icsd-189436-[B(tP50)]

-3.45058

-3.45023

icsd-162256-[Ga]

-3.42834

-3.42916

icsd-165132-[B28]

-3.41973

-3.42388

icsd-236662-[Sn]

-3.4067

-3.4063

icsd-43251-[S8(Fddd)]

-3.38735

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37696

-3.37715

icsd-182732-[BN(P1)]

-3.37696

-3.37715

icsd-24892-[N2]

-3.37695

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30673

-3.30709

icsd-653045-[Se(gamma)]

-3.24315

-3.24303

icsd-616526-[As]

-3.24315

-3.24303

icsd-43211-[Po(alpha)]

-3.24314

-3.24184

icsd-109027-[Sr(HP)]

-3.24314

-3.24184

icsd-181082-[C(P1)]

-3.24314

-3.24184

icsd-62747-[B(hR12)]

-3.21318

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13593

-3.13592

icsd-173517-[Ge(HP)]

-3.12178

-3.11718

icsd-185973-[C3N2]

-2.99488

-2.99718

icsd-88820-[Si(HP)]

-2.87594

-2.87551

icsd-245956-[Ge]

-2.87591

-2.87558

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

-2.64115

-2.64158

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

-2.63918

-2.63949

icsd-167204-[Ge(hP8)]

-2.62847

-2.62831

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

-2.61406

-2.61385

icsd-245950-[Ge(cF136)]

-2.56672

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8195

3.2733

3.2733

2.8765

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.2582

5.0033

5.0033

2.6868

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8195

3.2733

3.2733

2.8765

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1224

2.7775

2.7775

20.6743

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3341

2.7798

2.7798

9.1652

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

195.3042

5.8019

5.8019

5.8019

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7716

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

61.1573

3.9399

3.9399

3.9399

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7864

3.1341

3.1341

3.1341

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.739

2.7722

2.7722

4.6186

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

150.0

184.4

164.5

0.0

0.0

0.0

184.4

150.0

164.5

0.0

0.0

0.0

164.5

164.5

197.0

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

61.0

0.0

0.0

0.0

0.0

0.0

0.0

99.0
Elastic constants [Sn]

1

2

3

4

5

6

304.2

45.6

80.0

0.0

0.0

0.0

45.6

304.2

80.0

0.0

0.0

0.0

80.0

80.0

261.4

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

266.1

68.2

164.5

0.0

0.0

0.0

68.2

266.1

164.5

0.0

0.0

0.0

164.5

164.5

197.0

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

60.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

231.1

127.6

115.1

7.9

0.0

0.0

127.6

231.1

115.1

0.0

0.0

0.0

115.1

115.1

247.6

0.1

0.0

0.0

7.9

0.0

0.1

30.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9

7.9

0.0

0.0

0.0

0.0

7.9

51.9
Elastic constants [La]

1

2

3

4

5

6

233.3

130.5

117.9

0.0

0.0

0.0

130.5

233.3

117.9

0.0

0.0

0.0

117.9

117.9

253.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

51.6
Elastic constants [diamond]

1

2

3

4

5

6

50.2

69.6

69.6

0.0

0.0

0.0

69.6

50.2

69.6

0.0

0.0

0.0

69.6

69.6

50.2

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

44.9

0.0

0.0

0.0

0.0

0.0

0.0

44.9
Elastic constants [sc]

1

2

3

4

5

6

297.2

34.8

34.8

0.0

0.0

0.0

34.8

297.2

34.8

0.0

0.0

0.0

34.8

34.8

297.2

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

184.7

149.6

149.6

0.0

0.0

0.0

149.6

184.7

149.6

0.0

0.0

0.0

149.6

149.6

184.7

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

64.5
Elastic constants [bcc]

1

2

3

4

5

6

155.0

172.5

172.5

0.0

0.0

0.0

172.5

155.0

172.5

0.0

0.0

0.0

172.5

172.5

155.0

0.0

0.0

0.0

0.0

0.0

0.0

83.4

0.0

0.0

0.0

0.0

0.0

0.0

83.4

0.0

0.0

0.0

0.0

0.0

0.0

83.4
Elastic constants [hcp]

1

2

3

4

5

6

230.6

124.5

112.0

0.0

0.0

0.0

124.5

230.6

112.0

0.0

0.0

0.0

112.0

112.0

236.1

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

53.2