polymlp-00156 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2252.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred77.png

Equation of state

../../../../_images/polymlp_eos77.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep77.png

Phonon density of states

../../../../_images/polymlp_phonon_dos77.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04197

-3.04127

icsd-57192-[Cs(tP8)]

-3.04192

-3.04089

icsd-248500-[O2(mS4)]

-3.04173

-3.04126

icsd-104296-[Hg(LT)]

-3.0417

-3.03514

icsd-52501-[Te(mP4)]

-3.04169

-3.04071

icsd-168172-[I(Immm)]

-3.04167

-3.04156

icsd-639810-[In]

-3.04163

-3.04157

icsd-108682-[Pr(hP6)]

-3.04158

-3.03503

icsd-161381-[K(HP)]

-3.03822

-3.03867

icsd-52916-[La]

-3.03817

-3.03862

icsd-652633-[Sm]

-3.03769

-3.03621

icsd-652876-[hcp-Mg]

-3.03586

-3.03644

icsd-653381-[U]

-3.03579

-3.03632

icsd-31692-[Pu(mP16)]

-3.03578

-3.03463

icsd-157920-[IrV]

-3.02905

-3.02974

icsd-43216-[Sn(tI2)]

-3.02878

-3.02884

icsd-648333-[Pa]

-3.02877

-3.02885

icsd-246446-[Bi(III)]

-3.02873

-3.02889

icsd-194468-[I2]

-3.02867

-3.02749

icsd-52412-[Sc]

-3.02858

-3.02989

icsd-76156-[bcc-W]

-3.02171

-3.0214

icsd-656457-[Po(hR1)]

-3.02162

-3.02059

icsd-644520-[N2(epsilon)]

-3.02149

-3.02154

icsd-109012-[Li(cI16)]

-3.02143

-3.01528

icsd-189786-[Si(oS16)]

-3.01543

-3.01358

icsd-30606-[Se(beta)]

-3.0153

-3.01417

icsd-248474-[Pu(oF8)]

-3.01396

-3.01356

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

-3.01226

-3.01194

icsd-31829-[Graphite(3R)]

-2.99267

-2.99208

icsd-24892-[N2]

-2.99258

-2.99182

icsd-245956-[Ge]

-2.99134

-2.99079

icsd-609832-[P(black)]

-2.98881

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.98879

-2.98877

icsd-189460-[MnP]

-2.98372

-2.9842

icsd-173517-[Ge(HP)]

-2.98238

-2.9844

icsd-56897-[SmNiSb]

-2.98023

-2.97997

icsd-187431-[CaHg2]

-2.98023

-2.97999

icsd-642937-[Mn(cP20)]

-2.97879

-2.97829

icsd-76041-[U(beta)]

-2.97788

-2.97664

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

-2.97287

-2.97234

icsd-162242-[Ca(III)]

-2.96801

-2.96846

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

-2.96801

-2.96787

icsd-26482-[N2(cP8)]

-2.96438

-2.96466

icsd-27249-[CO]

-2.96437

-2.96465

icsd-280872-[Ta(tP30)]

-2.96196

-2.96113

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

-2.96182

-2.96099

icsd-2091-[Se3S5]

-2.95826

-2.95844

icsd-653797-[Pu(mS34)]

-2.94544

-2.94625

icsd-165725-[Co(tP28)]

-2.93831

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93058

-2.92869

icsd-62747-[B(hR12)]

-2.92698

-2.92624

icsd-109018-[Cs(HP)]

-2.92487

-2.92438

icsd-165132-[B28]

-2.92073

-2.92052

icsd-108326-[Cr3Si]

-2.91991

-2.91305

icsd-42679-[Sb(mP4)]

-2.91065

-2.90889

icsd-26463-[S12]

-2.90688

-2.90603

icsd-162256-[Ga]

-2.90134

-2.90095

icsd-189436-[B(tP50)]

-2.89608

-2.89524

icsd-56503-[GaSb]

-2.8913

-2.88969

icsd-236662-[Sn]

-2.89124

-2.88965

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

-2.86236

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85028

-2.8497

icsd-31170-[C(P63mc)]

-2.85027

-2.84958

icsd-15535-[O2(hR2)]

-2.84404

-2.84231

icsd-616526-[As]

-2.84401

-2.84232

icsd-97742-[Sb2Te3]

-2.844

-2.8437

icsd-653045-[Se(gamma)]

-2.84398

-2.84379

icsd-43211-[Po(alpha)]

-2.84398

-2.84294

icsd-181082-[C(P1)]

-2.84398

-2.84294

icsd-109027-[Sr(HP)]

-2.84398

-2.84291

icsd-182732-[BN(P1)]

-2.84398

-2.84291

icsd-37090-[S6]

-2.82282

-2.82532

icsd-88815-[Graphite(oS16)]

-2.7709

-2.76988

icsd-185973-[C3N2]

-2.73047

-2.73016

icsd-28540-[H2]

-2.61096

-2.61038

icsd-193439-[Graphite(2H)]

-2.49606

-2.49604

icsd-88820-[Si(HP)]

-2.39916

-2.39803

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

-2.33993

-2.33911

icsd-167204-[Ge(hP8)]

-2.33653

-2.33468

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

-2.33481

-2.334

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

-2.33095

-2.33084

icsd-245950-[Ge(cF136)]

-2.32054

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0026

3.4993

3.4993

2.9402

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3316

5.3416

5.3416

2.7453

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8589

2.9172

2.9172

21.826

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.485

2.9205

2.9205

9.6779

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6697

6.1417

6.1417

6.1417

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.614

2.7419

2.7419

2.7419

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4339

4.1492

4.1492

4.1492

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8341

3.2968

3.2968

3.2968

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7761

2.9097

2.9097

4.8793

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

138.6

141.7

144.7

0.0

0.0

0.0

141.7

138.6

144.7

0.0

0.0

0.0

144.7

144.7

195.7

0.0

0.0

0.0

0.0

0.0

0.0

34.3

0.0

0.0

0.0

0.0

0.0

0.0

34.3

0.0

0.0

0.0

0.0

0.0

0.0

53.5
Elastic constants [Sn]

1

2

3

4

5

6

240.4

65.9

59.0

0.0

0.0

0.0

65.9

240.4

59.0

0.0

0.0

0.0

59.0

59.0

289.0

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

2.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

188.3

141.9

125.6

1.4

0.0

0.0

141.9

188.3

125.6

0.0

0.0

0.0

125.6

125.6

195.0

0.0

0.0

0.0

1.4

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

1.4

0.0

0.0

0.0

0.0

1.4

23.1
Elastic constants [La]

1

2

3

4

5

6

186.3

140.9

125.8

0.0

0.0

0.0

140.9

186.3

125.8

0.0

0.0

0.0

125.8

125.8

192.6

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

22.6
Elastic constants [diamond]

1

2

3

4

5

6

53.5

61.3

61.3

0.0

0.0

0.0

61.3

53.5

61.3

0.0

0.0

0.0

61.3

61.3

53.5

0.0

0.0

0.0

0.0

0.0

0.0

41.2

0.0

0.0

0.0

0.0

0.0

0.0

41.2

0.0

0.0

0.0

0.0

0.0

0.0

41.2
Elastic constants [sc]

1

2

3

4

5

6

279.0

30.0

30.0

0.0

0.0

0.0

30.0

279.0

30.0

0.0

0.0

0.0

30.0

30.0

279.0

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 [fcc]

1

2

3

4

5

6

168.0

146.2

146.2

0.0

0.0

0.0

146.2

168.0

146.2

0.0

0.0

0.0

146.2

146.2

168.0

0.0

0.0

0.0

0.0

0.0

0.0

27.8

0.0

0.0

0.0

0.0

0.0

0.0

27.8

0.0

0.0

0.0

0.0

0.0

0.0

27.8
Elastic constants [bcc]

1

2

3

4

5

6

144.6

154.7

154.7

0.0

0.0

0.0

154.7

144.6

154.7

0.0

0.0

0.0

154.7

154.7

144.6

0.0

0.0

0.0

0.0

0.0

0.0

54.0

0.0

0.0

0.0

0.0

0.0

0.0

54.0

0.0

0.0

0.0

0.0

0.0

0.0

54.0
Elastic constants [hcp]

1

2

3

4

5

6

192.7

143.8

123.3

0.0

0.0

0.0

143.8

192.7

123.3

0.0

0.0

0.0

123.3

123.3

198.7

0.0

0.0

0.0

0.0

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

24.5