polymlp-00097 (V-2024-07-19)

Energy distribution

../../../../_images/distribution2804.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred629.png

Equation of state

../../../../_images/polymlp_eos629.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep629.png

Phonon density of states

../../../../_images/polymlp_phonon_dos629.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-2091-[Se3S5]

-6.46269

-6.46227

icsd-653719-[Bi]

-6.46265

-6.46248

icsd-105489-[FeB]

-6.45834

-6.45738

icsd-97742-[Sb2Te3]

-6.45827

-6.45811

icsd-656457-[Po(hR1)]

-6.45826

-6.45828

icsd-31829-[Graphite(3R)]

-6.4582

-6.45838

icsd-76156-[bcc-W]

-6.45819

-6.45811

icsd-43216-[Sn(tI2)]

-6.45819

-6.45811

icsd-246446-[Bi(III)]

-6.45819

-6.45811

icsd-52412-[Sc]

-6.45819

-6.45811

icsd-648333-[Pa]

-6.45819

-6.4581

icsd-157920-[IrV]

-6.45819

-6.4581

icsd-42679-[Sb(mP4)]

-6.45819

-6.4581

icsd-109012-[Li(cI16)]

-6.45817

-6.45755

icsd-30606-[Se(beta)]

-6.45817

-6.45808

icsd-194468-[I2]

-6.45815

-6.45805

icsd-108326-[Cr3Si]

-6.40813

-6.4071

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

-6.40639

-6.41524

icsd-76041-[U(beta)]

-6.40638

-6.41525

icsd-280872-[Ta(tP30)]

-6.40601

-6.4153

icsd-57192-[Cs(tP8)]

-6.38102

-6.38449

icsd-52501-[Te(mP4)]

-6.37862

-6.38617

icsd-639810-[In]

-6.37425

-6.37726

icsd-168172-[I(Immm)]

-6.3742

-6.37719

icsd-248474-[Pu(oF8)]

-6.36184

-6.3613

icsd-31692-[Pu(mP16)]

-6.35422

-6.35872

icsd-653381-[U]

-6.35401

-6.35894

icsd-52916-[La]

-6.34913

-6.34401

icsd-193439-[Graphite(2H)]

-6.34205

-6.34669

icsd-31170-[C(P63mc)]

-6.34198

-6.34669

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

-6.33868

-6.3434

icsd-56897-[SmNiSb]

-6.33791

-6.34058

icsd-187431-[CaHg2]

-6.3379

-6.34058

icsd-653797-[Pu(mS34)]

-6.32654

-6.32928

icsd-642937-[Mn(cP20)]

-6.30463

-6.29516

icsd-189786-[Si(oS16)]

-6.26696

-6.27214

icsd-108682-[Pr(hP6)]

-6.24444

-6.25205

icsd-165725-[Co(tP28)]

-6.23993

-6.22777

icsd-248500-[O2(mS4)]

-6.23913

-6.24992

icsd-15535-[O2(hR2)]

-6.22202

-6.22031

icsd-104296-[Hg(LT)]

-6.22196

-6.22027

icsd-653045-[Se(gamma)]

-6.22194

-6.22026

icsd-236858-[O8]

-6.22188

-6.21734

icsd-609832-[P(black)]

-6.21622

-6.21651

icsd-161381-[K(HP)]

-6.21239

-6.2138

icsd-652876-[hcp-Mg]

-6.20411

-6.20005

icsd-616526-[As]

-6.20007

-6.20056

icsd-52914-[ccp-Cu]

-6.20006

-6.20096

icsd-245956-[Ge]

-6.18935

-6.19955

icsd-182587-[Nickeline-NiAs]

-6.18734

-6.18824

icsd-652633-[Sm]

-6.18115

-6.18209

icsd-43251-[S8(Fddd)]

-6.15571

-6.15656

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

-6.1186

-6.15817

icsd-165132-[B28]

-6.096

-6.10195

icsd-37090-[S6]

-6.09183

-6.08857

icsd-24892-[N2]

-6.08741

-6.08788

icsd-173517-[Ge(HP)]

-6.05818

-6.08418

icsd-189460-[MnP]

-6.04177

-6.0497

icsd-182732-[BN(P1)]

-6.03383

-6.09727

icsd-236662-[Sn]

-6.02438

-6.02153

icsd-56503-[GaSb]

-6.02437

-6.02153

icsd-26463-[S12]

-6.00414

-6.02069

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

-6.0016

-6.00174

icsd-162242-[Ca(III)]

-6.00157

-6.00193

icsd-43539-[Ga(Cmcm)]

-5.9839

-5.98592

icsd-109018-[Cs(HP)]

-5.96315

-5.96667

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

-5.93957

-5.93956

icsd-189436-[B(tP50)]

-5.93946

-5.95028

icsd-162256-[Ga]

-5.93882

-5.93957

icsd-188336-[(Ca8)xCa2]

-5.83432

-5.83398

icsd-181082-[C(P1)]

-5.65385

-5.6546

icsd-28540-[H2]

-5.65385

-5.65283

icsd-43211-[Po(alpha)]

-5.65384

-5.65456

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

-5.65384

-5.6504

icsd-109027-[Sr(HP)]

-5.65383

-5.65306

icsd-62747-[B(hR12)]

-5.57609

-5.58107

icsd-167204-[Ge(hP8)]

-5.4703

-5.47147

icsd-88820-[Si(HP)]

-5.16255

-5.16502

icsd-644520-[N2(epsilon)]

-4.99452

-4.99929

icsd-245950-[Ge(cF136)]

-4.8281

-4.82888

icsd-88815-[Graphite(oS16)]

-4.55006

-4.55372

icsd-185973-[C3N2]

-4.24216

-4.22133

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

-4.15551

-4.15376

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

-4.12739

-4.1219

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4176

2.9783

2.9783

2.9783

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.627

4.5931

4.5931

2.5893

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

39.5334

4.3646

4.3646

2.3963

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

122.5435

2.8249

2.8249

17.7313

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

107.2101

2.3151

5.1246

9.0366

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

141.6721

5.2131

5.2131

5.2131

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.2799

2.4261

2.4261

2.4261

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

54.6062

3.7939

3.7939

3.7939

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

26.4176

2.9783

2.9783

2.9783

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.5981

2.9915

3.9875

4.4094

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

183.0

112.2

112.2

0.0

0.0

0.0

112.2

183.0

112.2

0.0

0.0

0.0

112.2

112.2

183.0

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

0.0
Elastic constants [Sn]

1

2

3

4

5

6

276.7

74.6

114.6

0.0

0.0

0.0

74.6

276.7

114.6

0.0

0.0

0.0

114.6

114.6

439.3

0.0

0.0

0.0

0.0

0.0

0.0

67.3

0.0

0.0

0.0

0.0

0.0

0.0

67.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

221.4

178.1

161.3

0.0

16.8

0.0

178.1

221.1

137.9

0.0

3.1

0.0

161.3

137.9

251.7

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

16.8

3.1

0.0

0.0

28.6

0.0

0.0

0.0

0.0

0.0

0.0

58.8
Elastic constants [Sm]

1

2

3

4

5

6

224.2

190.9

197.6

9.7

0.0

0.0

190.9

224.2

197.6

0.0

0.0

0.0

197.6

197.6

192.8

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

9.7

16.3
Elastic constants [La]

1

2

3

4

5

6

264.1

130.7

177.5

0.0

0.0

0.0

130.7

253.7

130.6

0.0

0.0

0.0

177.5

130.6

197.5

0.0

0.0

0.0

0.0

0.0

0.0

45.6

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

15.8
Elastic constants [diamond]

1

2

3

4

5

6

0.0

75.8

75.8

0.0

0.0

0.0

75.8

0.0

75.8

0.0

0.0

0.0

75.8

75.8

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

290.3

60.6

60.6

0.0

0.0

0.0

60.6

290.3

60.6

0.0

0.0

0.0

60.6

60.6

290.3

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

10.5

261.8

261.8

0.0

0.0

0.0

261.8

10.5

261.8

0.0

0.0

0.0

261.8

261.8

10.5

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 [bcc]

1

2

3

4

5

6

183.0

112.2

112.2

0.0

0.0

0.0

112.2

183.0

112.2

0.0

0.0

0.0

112.2

112.2

183.0

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

0.0
Elastic constants [hcp]

1

2

3

4

5

6

205.2

126.2

129.5

0.0

0.0

0.0

126.2

240.0

165.3

0.0

0.0

0.0

129.5

165.3

197.9

0.0

0.0

0.0

0.0

0.0

0.0

57.4

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

5.7